1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene

C26H43ClO2S — CID 158785908

IUPAC1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene
SMILESCC(C)CC(CCCCCCCS(=O)(=O)C(C)(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H43ClO2S/c1-21(2)20-23(26(17-11-18-26)22-13-15-24(27)16-14-22)12-9-7-6-8-10-19-30(28,29)25(3,4)5/h13-16,21,23H,6-12,17-20H2,1-5H3
InChIKeyPDNVIDHOWOEMDL-UHFFFAOYSA-N
MW455.15 g/mol
LogP7.98
Rot. Bonds12

About 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene

1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene (PubChem CID 158785908) has the molecular formula C26H43ClO2S and a molecular weight of 455.15 g/mol. Its IUPAC name is 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene
PubChem CID158785908
Molecular FormulaC26H43ClO2S
Molecular Weight455.15 g/mol
Exact Mass454.27
IUPAC Name1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene
SMILESCC(C)CC(CCCCCCCS(=O)(=O)C(C)(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C26H43ClO2S/c1-21(2)20-23(26(17-11-18-26)22-13-15-24(27)16-14-22)12-9-7-6-8-10-19-30(28,29)25(3,4)5/h13-16,21,23H,6-12,17-20H2,1-5H3
InChIKeyPDNVIDHOWOEMDL-UHFFFAOYSA-N
XLogP7.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene?
The IUPAC name of 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene (CID 158785908) is 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene.
What is the SMILES notation for 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene?
The canonical SMILES for 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene is CC(C)CC(CCCCCCCS(=O)(=O)C(C)(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene?
The InChIKey is PDNVIDHOWOEMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43ClO2S/c1-21(2)20-23(26(17-11-18-26)22-13-15-24(27)16-14-22)12-9-7-6-8-10-19-30(28,29)25(3,4)5/h13-16,21,23H,6-12,17-20H2,1-5H3.
What are the key properties of 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene?
1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene has a molecular weight of 455.15 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(11-tert-butylsulfonyl-2-methylundecan-4-yl)cyclobutyl]-4-chlorobenzene is sourced from PubChem (CID 158785908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).